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Molecule
(22R)-Budesonide
CAS: 51372-29-3 · C25H34O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51372-29-3
- Molecular Formula
- C25H34O6
- Molecular Mass
- 430.54 g/mol
Identifiers
CAS Registry Number
51372-29-3
SMILES
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChI Key
VOVIALXJUBGFJZ-VXKMTNQYSA-N
InChI
InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1
Names and Synonyms
- (22R)-Budesonide Common Name
- Pregna-1,4-diene-3,20-dione, 16,17-[(1R)-butylidenebis(oxy)]-11,21-dihydroxy-, (11β,16α)- Synonym
- Pregna-1,4-diene-3,20-dione, 16,17-[butylidenebis(oxy)]-11,21-dihydroxy-, [11β,16α(R)]- Synonym
- 2H-Naphth[2′,1′:4,5]indeno[1,2-d][1,3]dioxole, pregna-1,4-diene-3,20-dione deriv. Synonym
- (11β,16α)-16,17-[(1R)-Butylidenebis(oxy)]-11,21-dihydroxypregna-1,4-diene-3,20-dione Synonym
- Dexbudesonide Synonym
- (22R)-Budesonide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.54 g/mol | CAS Common Chemistry |
| 430.5410000000002 g/mol | RDKit | |
| 430.541 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC5OC(OC5(C(=O)CO)C4(C)CC(O)C32)CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VOVIALXJUBGFJZ-VXKMTNQYSA-N | CAS Common Chemistry |
| Name | (22R)-Budesonide | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.06 Ų | RDKit |
| LogP | 2.7168000000000014 | RDKit |
| 2.7168 | RDKit | |
| Molar Refractivity | 112.86660000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.76 | RDKit |
| Exact Mass | 430.2355388079999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 430.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H34O6.
